notesum.ai

Published at November 5

cs.LG

cs.AI

physics.chem-ph

q-bio.BM

Released Date: November 5, 2024

Authors: Kevin Tirta Wijaya¹, Minghao Guo², Michael Sun², Hans-Peter Seidel¹, Wojciech Matusik², Vahid Babaei¹

Aff.: ¹MPI-INF; ²MIT

Assay	GraphMVP		MoleBert		UniMol		MolAE		MoleVers
Assay	MAE	R²	MAE	R²	MAE	R²	MAE	R²	MAE	R²
1 (50)	0.423	0.851	0.571	0.720	0.481	0.790	0.629	0.631	0.448	0.820
2 (50)	0.407	0.261	0.379	0.317	0.426	0.148	0.410	0.183	0.281	0.582
3 (47)	3.447	0.059	3.880	-0.175	3.393	-0.006	3.502	-0.048	3.103	0.192
4 (24)	0.329	0.716	0.591	0.098	0.475	0.292	0.590	0.075	0.319	0.727
5 (26)	0.463	-0.301	0.536	-0.772	0.440	-0.313	0.427	-0.259	0.417	-0.246
6 (48)	25.837	-0.520	23.255	-0.139	17.967	-0.018	18.190	-0.028	17.66	-0.012
7 (35)	0.655	0.168	0.945	-1.029	0.871	-0.800	0.763	-0.228	0.630	0.179
8 (30)	0.810	-0.829	0.728	-0.371	0.648	0.067	0.664	0.002	0.613	0.106
9 (34)	0.357	-0.092	0.413	-0.638	0.318	0.143	0.399	-0.264	0.312	0.170
10 (39)	0.233	0.307	0.258	0.159	0.211	0.387	0.271	0.092	0.187	0.490
11 (38)	0.426	0.121	0.671	-0.980	0.457	0.013	0.440	0.028	0.413	0.171
12 (25)	0.761	0.066	0.800	0.190	0.699	0.233	0.666	0.403	0.611	0.412
13 (22)	0.633	0.051	0.533	0.229	0.581	0.117	0.591	0.170	0.484	0.329
14 (43)	0.351	-0.240	0.267	0.377	0.331	0.099	0.303	0.217	0.280	0.314
15 (48)	0.397	0.656	0.477	0.564	0.524	0.439	0.495	0.473	0.385	0.665
16 (24)	0.885	0.279	0.855	0.287	0.910	-0.080	0.782	0.301	0.700	0.364
17 (42)	1.164	0.170	1.315	-0.593	1.277	-0.098	1.385	-0.256	1.142	0.143
18 (31)	0.195	0.693	0.170	0.732	0.202	0.685	0.202	0.617	0.141	0.855
19 (62)	0.353	-1.002	0.265	-0.330	0.258	-0.193	0.230	-0.084	0.191	0.259
20 (51)	0.347	-0.557	0.259	0.260	0.294	0.010	0.330	-0.217	0.234	0.343
21 (19)	0.361	0.570	0.507	0.224	0.620	-0.354	0.493	0.155	0.351	0.572
22 (22)	0.983	-0.335	0.733	0.201	0.608	0.241	0.580	0.266	0.526	0.263